Structure of molecule 44851

Molecule card · MolClass #44851

22400952

22400952: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
22400952Mitochondrial Fusion · compound_name
MolClass ID
44851
InChIKey
VSXFOHDDTFVKFK-WMCAAGNKSA-N
Canonical SMILES
CC(C)N(C(C)C)C(=O)COC(=O)C1CC(O)CN1S(=O)(=O)c2ccccc2[N+](=O)[O-]
Standard InChI
InChI=1S/C19H27N3O8S/c1-12(2)21(13(3)4)18(24)11-30-19(25)16-9-14(23)10-20(16)31(28,29)17-8-6-5-7-15(17)22(26)27/h5-8,12-14,16,23H,9-11H2,1-4H3/t14?,16-/m0/s1
Stored Murcko scaffold
S(c1ccccc1)N2CCCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
155.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
457.5 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.364
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 22400952